[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid

C24H46N4O6 — CID 87389038

IUPAC[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C24H46N4O6/c1-19(18-29)25-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(27-23(31)32)26-20(2)22(30)28-24(33)34/h18-21,25-27H,3-17H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t19?,20-,21?/m0/s1
InChIKeyXMJUBADFUCACOB-KBWCOIMZSA-N
MW486.65 g/mol
LogP3.99
Rot. Bonds22

About [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid

[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid (PubChem CID 87389038) has the molecular formula C24H46N4O6 and a molecular weight of 486.65 g/mol. Its IUPAC name is [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid.

Molecular Properties

Compound Name[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
PubChem CID87389038
Molecular FormulaC24H46N4O6
Molecular Weight486.65 g/mol
Exact Mass486.34
IUPAC Name[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid
SMILESCC(C=O)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O
InChIInChI=1S/C24H46N4O6/c1-19(18-29)25-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(27-23(31)32)26-20(2)22(30)28-24(33)34/h18-21,25-27H,3-17H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t19?,20-,21?/m0/s1
InChIKeyXMJUBADFUCACOB-KBWCOIMZSA-N
XLogP3.99
TPSA156.86 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.65
LogP ≤ 53.99
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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Related Compounds

[(2S)-2-[[1-(carboxyamino)-6-(1-oxopropan-2-ylamino)hexyl]amino]propanoyl]carbamic acid
CID 87388641
[(2S)-2-[[1-(carboxyamino)-4-(1-oxopropan-2-ylamino)butyl]amino]propanoyl]carbamic acid
CID 87388623
[1-[[(2S)-1-(carboxyamino)-3-methyl-1-oxobutan-2-yl]amino]-5-[(3-methyl-1-oxobutan-2-yl)amino]pentyl]carbamic acid
CID 87388907
[(2S)-2-[[1-(carboxyamino)-4-[(3-methyl-1-oxobutan-2-yl)amino]butyl]amino]-3-methylbutanoyl]carbamic acid
CID 87388304
[(3S)-3-benzyl-2-[[(2S)-1-(carboxyamino)-1-oxopropan-2-yl]amino]-11-(1-oxopropan-2-ylamino)-1-phenylundecan-2-yl]carbamic acid
CID 87387345
[(2S)-2-[[1-(carboxyamino)-16-[(1-oxo-3-phenylpropan-2-yl)amino]hexadecyl]amino]-3-phenylpropanoyl]carbamic acid
CID 87388792
[(2S)-2-[[2-benzyl-8-[[(2S)-1-oxopropan-2-yl]amino]-1-phenyloctan-2-yl]amino]propanoyl]carbamoyloxycarbamic acid
CID 123875184
2-(7-methyloctylamino)-N-pentan-3-ylpropanamide
CID 107814906
7-(carboxyamino)octan-2-ylcarbamic acid
CID 146545695
2-(5-methylhexylamino)-N-pentan-3-ylpropanamide
CID 79003313
non-8-en-2-ylcarbamic acid
CID 175945835
(3S)-3,7-bis(propan-2-ylamino)heptan-2-one
CID 155409413

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid?
The IUPAC name of [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid (CID 87389038) is [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid.
What is the SMILES notation for [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid?
The canonical SMILES for [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid is CC(C=O)NCCCCCCCCCCCCCCCC(NC(=O)O)N[C@@H](C)C(=O)NC(=O)O.
What is the InChIKey of [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid?
The InChIKey is XMJUBADFUCACOB-KBWCOIMZSA-N. The full InChI is InChI=1S/C24H46N4O6/c1-19(18-29)25-17-15-13-11-9-7-5-3-4-6-8-10-12-14-16-21(27-23(31)32)26-20(2)22(30)28-24(33)34/h18-21,25-27H,3-17H2,1-2H3,(H,28,30)(H,31,32)(H,33,34)/t19?,20-,21?/m0/s1.
What are the key properties of [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid?
[(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid has a molecular weight of 486.65 g/mol, XLogP of 3.99, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[1-(carboxyamino)-16-(1-oxopropan-2-ylamino)hexadecyl]amino]propanoyl]carbamic acid is sourced from PubChem (CID 87389038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).