(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid

C16H29N5O6 — CID 163531507

IUPAC(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESCC(C)[C@H](CC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-9(2)11(6-10(22)8-20-13(23)7-17)14(24)21-12(15(25)26)4-3-5-19-16(18)27/h9,11-12H,3-8,17H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)(H3,18,19,27)/t11-,12-/m0/s1
InChIKeyRYCDFPPGIRHLFN-RYUDHWBXSA-N
MW387.44 g/mol
LogP-1.69
Rot. Bonds13

About (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid

(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid (PubChem CID 163531507) has the molecular formula C16H29N5O6 and a molecular weight of 387.44 g/mol. Its IUPAC name is (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid.

Molecular Properties

Compound Name(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
PubChem CID163531507
Molecular FormulaC16H29N5O6
Molecular Weight387.44 g/mol
Exact Mass387.21
IUPAC Name(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
SMILESCC(C)[C@H](CC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O
InChIInChI=1S/C16H29N5O6/c1-9(2)11(6-10(22)8-20-13(23)7-17)14(24)21-12(15(25)26)4-3-5-19-16(18)27/h9,11-12H,3-8,17H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)(H3,18,19,27)/t11-,12-/m0/s1
InChIKeyRYCDFPPGIRHLFN-RYUDHWBXSA-N
XLogP-1.69
TPSA193.71 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.44
LogP ≤ 5-1.69
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[(2-aminoacetyl)amino]acetyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175785730
(2S)-5-(carbamoylamino)-2-(propanoylamino)pentanoic acid
CID 87631633
(2S)-5-(carbamoylamino)-2-[[(2S)-6-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]-4-oxo-2-propan-2-ylhexanoyl]amino]pentanoic acid
CID 153023207
(2S)-2-[(2-acetamidoacetyl)amino]-5-(carbamoylamino)pentanoic acid
CID 175894860
(2S)-5-(carbamoylamino)-2-[[2-[(5-methoxy-5-oxopentanoyl)amino]-3-methylbutanoyl]amino]pentanoic acid
CID 174111925
(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 175845382
(2S)-5-(carbamoylamino)-2-methylpentanoic acid
CID 118974747
(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]-4-methylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid
CID 87281357
(2S)-2-[[(2R)-2-hydroxypropanoyl]amino]-5-[[(2S)-2-hydroxypropanoyl]amino]pentanoic acid
CID 124797786
(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-5-(carbamoylamino)pentanoyl]amino]pentanedioic acid
CID 175784350
(2S)-5-(carbamoylamino)-2-[[(2S)-2-[[2-[3-(2,5-dioxopyrrol-1-yl)propylamino]acetyl]amino]-3-methylbutanoyl]amino]pentanoic acid
CID 69466849
(2R)-2,6-bis(carbamoylamino)hexanoic acid
CID 2512815

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The IUPAC name of (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid (CID 163531507) is (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid.
What is the SMILES notation for (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The canonical SMILES for (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid is CC(C)[C@H](CC(=O)CNC(=O)CN)C(=O)N[C@@H](CCCNC(N)=O)C(=O)O.
What is the InChIKey of (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?
The InChIKey is RYCDFPPGIRHLFN-RYUDHWBXSA-N. The full InChI is InChI=1S/C16H29N5O6/c1-9(2)11(6-10(22)8-20-13(23)7-17)14(24)21-12(15(25)26)4-3-5-19-16(18)27/h9,11-12H,3-8,17H2,1-2H3,(H,20,23)(H,21,24)(H,25,26)(H3,18,19,27)/t11-,12-/m0/s1.
What are the key properties of (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid?
(2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid has a molecular weight of 387.44 g/mol, XLogP of -1.69, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(2S)-5-[(2-aminoacetyl)amino]-4-oxo-2-propan-2-ylpentanoyl]amino]-5-(carbamoylamino)pentanoic acid is sourced from PubChem (CID 163531507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).