[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid

C18H34N4O6 — CID 87388637

IUPAC[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C18H34N4O6/c1-13(12-23)19-11-9-7-5-3-4-6-8-10-15(21-17(25)26)20-14(2)16(24)22-18(27)28/h12-15,19-21H,3-11H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t13?,14-,15?/m0/s1
InChIKeyAMGCAMTZBQUDIH-SLTAFYQDSA-N
MW402.49 g/mol
LogP1.65
Rot. Bonds16

About [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid (PubChem CID 87388637) has the molecular formula C18H34N4O6 and a molecular weight of 402.49 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid
PubChem CID87388637
Molecular FormulaC18H34N4O6
Molecular Weight402.49 g/mol
Exact Mass402.25
IUPAC Name[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C18H34N4O6/c1-13(12-23)19-11-9-7-5-3-4-6-8-10-15(21-17(25)26)20-14(2)16(24)22-18(27)28/h12-15,19-21H,3-11H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t13?,14-,15?/m0/s1
InChIKeyAMGCAMTZBQUDIH-SLTAFYQDSA-N
XLogP1.65
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.49
LogP ≤ 51.65
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid (CID 87388637) is [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid?
The InChIKey is AMGCAMTZBQUDIH-SLTAFYQDSA-N. The full InChI is InChI=1S/C18H34N4O6/c1-13(12-23)19-11-9-7-5-3-4-6-8-10-15(21-17(25)26)20-14(2)16(24)22-18(27)28/h12-15,19-21H,3-11H2,1-2H3,(H,22,24)(H,25,26)(H,27,28)/t13?,14-,15?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid has a molecular weight of 402.49 g/mol, XLogP of 1.65, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-10-(1-oxopropan-2-ylamino)decyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87388637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).