(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid

C20H37N3O4 — CID 40742726

IUPAC(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC1
InChIInChI=1S/C20H37N3O4/c1-5-12(3)16(21)19(25)22-11-14-7-9-15(10-8-14)18(24)23-17(20(26)27)13(4)6-2/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14?,15?,16+,17+/m1/s1
InChIKeyRGPVJNHIMSQFEG-UYQGFVKNSA-N
MW383.53 g/mol
LogP1.90
Rot. Bonds10

About (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid

(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (PubChem CID 40742726) has the molecular formula C20H37N3O4 and a molecular weight of 383.53 g/mol. Its IUPAC name is (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
PubChem CID40742726
Molecular FormulaC20H37N3O4
Molecular Weight383.53 g/mol
Exact Mass383.28
IUPAC Name(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid
SMILESCC[C@@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC1
InChIInChI=1S/C20H37N3O4/c1-5-12(3)16(21)19(25)22-11-14-7-9-15(10-8-14)18(24)23-17(20(26)27)13(4)6-2/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14?,15?,16+,17+/m1/s1
InChIKeyRGPVJNHIMSQFEG-UYQGFVKNSA-N
XLogP1.90
TPSA121.52 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.53
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2-[[4-[[[(2S)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994215
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid;hydrochloride
CID 52994210
(2S)-2-[[4-[[[(2R)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylbutanoic acid
CID 7096607
(2S)-2-[[4-(aminomethyl)cyclohexanecarbonyl]amino]-3-methylpentanoic acid
CID 79526745
2-[[4-[[(2-amino-3-methylpentanoyl)amino]methyl]cyclohexanecarbonyl]amino]-4-methylsulfanylbutanoic acid
CID 4964783
(2S,3R)-3-methyl-2-[[4-[[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]methyl]cyclohexanecarbonyl]amino]pentanoic acid
CID 40825890
(2S)-2-(cyclopropylmethylcarbamoylamino)-3-methylpentanoic acid
CID 61180924
(2S,3S)-2-[(3-aminocyclopentanecarbonyl)amino]-3-methylpentanoic acid
CID 66010236
2-(cyclooctanecarbonylamino)-3-methylpentanoic acid
CID 65019151
(2R)-2-[[4-[[[(2S)-2-amino-3-methylbutanoyl]amino]methyl]cyclohexanecarbonyl]amino]-4-methylpentanoic acid;hydrochloride
CID 52994219
(2S,3S)-3-methyl-2-(thiane-4-carbonylamino)pentanoic acid
CID 110837216
(2S)-2-amino-3-methyl-N-(thian-4-ylmethyl)pentanamide
CID 67292005

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The IUPAC name of (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid (CID 40742726) is (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid.
What is the SMILES notation for (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The canonical SMILES for (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is CC[C@@H](C)[C@H](N)C(=O)NCC1CCC(C(=O)N[C@H](C(=O)O)[C@@H](C)CC)CC1.
What is the InChIKey of (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
The InChIKey is RGPVJNHIMSQFEG-UYQGFVKNSA-N. The full InChI is InChI=1S/C20H37N3O4/c1-5-12(3)16(21)19(25)22-11-14-7-9-15(10-8-14)18(24)23-17(20(26)27)13(4)6-2/h12-17H,5-11,21H2,1-4H3,(H,22,25)(H,23,24)(H,26,27)/t12-,13+,14?,15?,16+,17+/m1/s1.
What are the key properties of (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid?
(2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid has a molecular weight of 383.53 g/mol, XLogP of 1.90, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-2-[[4-[[[(2S,3R)-2-amino-3-methylpentanoyl]amino]methyl]cyclohexanecarbonyl]amino]-3-methylpentanoic acid is sourced from PubChem (CID 40742726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).