(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid

C23H34N4O7 — CID 11801596

IUPAC(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O7/c1-14(2)12-18(22(31)32)26-21(30)19(28)15(3)25-20(29)17(10-7-11-24)27-23(33)34-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,24H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,17-,18-/m0/s1
InChIKeyRJVCYZDEEYOPSV-SZMVWBNQSA-N
MW478.55 g/mol
LogP0.71
Rot. Bonds14

About (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid (PubChem CID 11801596) has the molecular formula C23H34N4O7 and a molecular weight of 478.55 g/mol. Its IUPAC name is (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid
PubChem CID11801596
Molecular FormulaC23H34N4O7
Molecular Weight478.55 g/mol
Exact Mass478.24
IUPAC Name(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid
SMILESCC(C)C[C@H](NC(=O)C(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)C(=O)O
InChIInChI=1S/C23H34N4O7/c1-14(2)12-18(22(31)32)26-21(30)19(28)15(3)25-20(29)17(10-7-11-24)27-23(33)34-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,24H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,17-,18-/m0/s1
InChIKeyRJVCYZDEEYOPSV-SZMVWBNQSA-N
XLogP0.71
TPSA176.92 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 50.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
(2S)-5-amino-2-[[(2S)-5-amino-2-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 10819296
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 102508549
(2S)-4-methyl-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoic acid
CID 70837818
benzyl N-[(2S)-1-(3-aminopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate;hydrochloride
CID 44512972
benzyl N-[(2S)-1-[[(2S)-1-amino-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14506335
benzyl N-[(2S)-1-[[(2S)-1-hydrazinyl-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 14237530
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
(2S)-2-[[5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 23652148
1-ethenylsulfonylethene;4-methyl-2-[[4-methyl-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanoic acid
CID 69321196
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]propanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 10171112

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid?
The IUPAC name of (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid (CID 11801596) is (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid.
What is the SMILES notation for (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid?
The canonical SMILES for (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)C(=O)[C@H](C)NC(=O)[C@H](CCCN)NC(=O)OCc1ccccc1)C(=O)O.
What is the InChIKey of (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid?
The InChIKey is RJVCYZDEEYOPSV-SZMVWBNQSA-N. The full InChI is InChI=1S/C23H34N4O7/c1-14(2)12-18(22(31)32)26-21(30)19(28)15(3)25-20(29)17(10-7-11-24)27-23(33)34-13-16-8-5-4-6-9-16/h4-6,8-9,14-15,17-18H,7,10-13,24H2,1-3H3,(H,25,29)(H,26,30)(H,27,33)(H,31,32)/t15-,17-,18-/m0/s1.
What are the key properties of (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid?
(2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid has a molecular weight of 478.55 g/mol, XLogP of 0.71, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(3S)-3-[[(2S)-5-amino-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-2-oxobutanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11801596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).