(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

C24H41N5O7 — CID 86587227

IUPAC(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)NC[C@H](NC(=O)CN)C(=O)O)C2)CC1
InChIInChI=1S/C24H41N5O7/c1-24(2,3)36-23(35)28-11-8-16(9-12-28)6-7-20(31)29-10-4-5-17(15-29)21(32)26-14-18(22(33)34)27-19(30)13-25/h16-18H,4-15,25H2,1-3H3,(H,26,32)(H,27,30)(H,33,34)/t17-,18+/m1/s1
InChIKeyLLIUQBCIBOBXFP-MSOLQXFVSA-N
MW511.62 g/mol
LogP0.30
Rot. Bonds9

About (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid

(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (PubChem CID 86587227) has the molecular formula C24H41N5O7 and a molecular weight of 511.62 g/mol. Its IUPAC name is (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
PubChem CID86587227
Molecular FormulaC24H41N5O7
Molecular Weight511.62 g/mol
Exact Mass511.30
IUPAC Name(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid
SMILESCC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)NC[C@H](NC(=O)CN)C(=O)O)C2)CC1
InChIInChI=1S/C24H41N5O7/c1-24(2,3)36-23(35)28-11-8-16(9-12-28)6-7-20(31)29-10-4-5-17(15-29)21(32)26-14-18(22(33)34)27-19(30)13-25/h16-18H,4-15,25H2,1-3H3,(H,26,32)(H,27,30)(H,33,34)/t17-,18+/m1/s1
InChIKeyLLIUQBCIBOBXFP-MSOLQXFVSA-N
XLogP0.30
TPSA171.37 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.62
LogP ≤ 50.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid with MolForge

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Launch Full Analysis

Related Compounds

3-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9980010
3-{[1-((R)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 9999236
3-{[1-((S)-2-Acetylamino-6-amino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 10317079
3-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 11743323
(S)-2-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-succinic acid 1-methyl ester
CID 11755157
3-{[(R)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287569
3-{[(S)-1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-propionic acid
CID 44287570
(2S)-2-[[(2S)-6-(ethanethioylamino)-2-[[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-3-carbonyl]amino]hexanoyl]amino]propanoic acid
CID 54669818
4-{[1-((S)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 10456038
2-{[1-(3-Piperidin-4-yl-propionyl)-piperidine-3-carbonyl]-amino}-succinic acid 1-methyl ester
CID 44316184
3-[[1-(2-Acetamido-6-aminohexanoyl)piperidine-3-carbonyl]amino]propanoic acid
CID 9976431
4-{[1-((R)-6-Amino-2-tert-butoxycarbonylamino-hexanoyl)-piperidine-3-carbonyl]-amino}-butyric acid
CID 9980810

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid (CID 86587227) is (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is CC(C)(C)OC(=O)N1CCC(CCC(=O)N2CCC[C@@H](C(=O)NC[C@H](NC(=O)CN)C(=O)O)C2)CC1.
What is the InChIKey of (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
The InChIKey is LLIUQBCIBOBXFP-MSOLQXFVSA-N. The full InChI is InChI=1S/C24H41N5O7/c1-24(2,3)36-23(35)28-11-8-16(9-12-28)6-7-20(31)29-10-4-5-17(15-29)21(32)26-14-18(22(33)34)27-19(30)13-25/h16-18H,4-15,25H2,1-3H3,(H,26,32)(H,27,30)(H,33,34)/t17-,18+/m1/s1.
What are the key properties of (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid?
(2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid has a molecular weight of 511.62 g/mol, XLogP of 0.30, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2-aminoacetyl)amino]-3-[[(3R)-1-[3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]propanoyl]piperidine-3-carbonyl]amino]propanoic acid is sourced from PubChem (CID 86587227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).