[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid

C16H30N4O6 — CID 87388511

IUPAC[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C16H30N4O6/c1-11(10-21)17-9-7-5-3-4-6-8-13(19-15(23)24)18-12(2)14(22)20-16(25)26/h10-13,17-19H,3-9H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12-,13?/m0/s1
InChIKeyKFMQLYNIVSPGMK-CPCZMJQVSA-N
MW374.44 g/mol
LogP0.87
Rot. Bonds14

About [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid (PubChem CID 87388511) has the molecular formula C16H30N4O6 and a molecular weight of 374.44 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid
PubChem CID87388511
Molecular FormulaC16H30N4O6
Molecular Weight374.44 g/mol
Exact Mass374.22
IUPAC Name[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C16H30N4O6/c1-11(10-21)17-9-7-5-3-4-6-8-13(19-15(23)24)18-12(2)14(22)20-16(25)26/h10-13,17-19H,3-9H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12-,13?/m0/s1
InChIKeyKFMQLYNIVSPGMK-CPCZMJQVSA-N
XLogP0.87
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.44
LogP ≤ 50.87
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)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid (CID 87388511) is [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid?
The InChIKey is KFMQLYNIVSPGMK-CPCZMJQVSA-N. The full InChI is InChI=1S/C16H30N4O6/c1-11(10-21)17-9-7-5-3-4-6-8-13(19-15(23)24)18-12(2)14(22)20-16(25)26/h10-13,17-19H,3-9H2,1-2H3,(H,20,22)(H,23,24)(H,25,26)/t11?,12-,13?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid has a molecular weight of 374.44 g/mol, XLogP of 0.87, 14 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-8-(1-oxopropan-2-ylamino)octyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87388511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).