[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid

C20H38N4O6 — CID 87388630

IUPAC[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C20H38N4O6/c1-15(14-25)21-13-11-9-7-5-3-4-6-8-10-12-17(23-19(27)28)22-16(2)18(26)24-20(29)30/h14-17,21-23H,3-13H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)/t15?,16-,17?/m0/s1
InChIKeyZKQQWQDSNFVZQE-CGZBRXJRSA-N
MW430.55 g/mol
LogP2.43
Rot. Bonds18

About [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid (PubChem CID 87388630) has the molecular formula C20H38N4O6 and a molecular weight of 430.55 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid
PubChem CID87388630
Molecular FormulaC20H38N4O6
Molecular Weight430.55 g/mol
Exact Mass430.28
IUPAC Name[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C20H38N4O6/c1-15(14-25)21-13-11-9-7-5-3-4-6-8-10-12-17(23-19(27)28)22-16(2)18(26)24-20(29)30/h14-17,21-23H,3-13H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)/t15?,16-,17?/m0/s1
InChIKeyZKQQWQDSNFVZQE-CGZBRXJRSA-N
XLogP2.43
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.55
LogP ≤ 52.43
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)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid (CID 87388630) is [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid?
The InChIKey is ZKQQWQDSNFVZQE-CGZBRXJRSA-N. The full InChI is InChI=1S/C20H38N4O6/c1-15(14-25)21-13-11-9-7-5-3-4-6-8-10-12-17(23-19(27)28)22-16(2)18(26)24-20(29)30/h14-17,21-23H,3-13H2,1-2H3,(H,24,26)(H,27,28)(H,29,30)/t15?,16-,17?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid has a molecular weight of 430.55 g/mol, XLogP of 2.43, 18 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-12-(1-oxopropan-2-ylamino)dodecyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87388630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).