(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid

C16H25NO3 — CID 51885616

IUPAC(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(2-15(19)20)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)/t10-,11?,12?,13?,16?/m0/s1
InChIKeyMOQYAENORIHSMI-HXTFMFRQSA-N
MW279.38 g/mol
LogP2.57
Rot. Bonds5

About (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid

(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid (PubChem CID 51885616) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid.

Molecular Properties

Compound Name(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
PubChem CID51885616
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid
SMILESC[C@@H](CC(=O)O)NC(=O)CC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C16H25NO3/c1-10(2-15(19)20)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)/t10-,11?,12?,13?,16?/m0/s1
InChIKeyMOQYAENORIHSMI-HXTFMFRQSA-N
XLogP2.57
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(1-Adamantylcarbonyl)amino]propanoic acid
CID 2456580
N-[(3,5,7-trimethyl-1-adamantyl)carbonyl]alanine
CID 2882015
(2S)-2-(Adamantanylcarbonylamino)-4-methylpentanoic acid
CID 510499
2-[(1-Adamantylacetyl)amino]propanoic acid
CID 2770857
{3-[1-(Acetylamino)ethyl]-1-adamantyl}acetic acid
CID 2941853
2-[(1-Adamantylacetyl)amino]-3-methylbutanoic acid
CID 3241135
DL-Aspartic acid, N-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)-
CID 64618
3-[1-(Acetylamino)ethyl]-1-adamantanecarboxylic acid
CID 2940952
3-[(Acetylamino)methyl]adamantane-1-carboxylic acid
CID 3240988
2-[(1-Adamantylcarbonyl)amino]-3-methylbutanoic acid
CID 2999992
L-Aspartic acid, N-(tricyclo(3.3.1.1(sup 3,7))dec-1-ylcarbonyl)-
CID 3071502
[3-(Acetylaminomethyl)adamantan-1-yl]acetic acid
CID 129758056

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid?
The IUPAC name of (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid (CID 51885616) is (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid.
What is the SMILES notation for (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid?
The canonical SMILES for (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid is C[C@@H](CC(=O)O)NC(=O)CC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid?
The InChIKey is MOQYAENORIHSMI-HXTFMFRQSA-N. The full InChI is InChI=1S/C16H25NO3/c1-10(2-15(19)20)17-14(18)9-16-6-11-3-12(7-16)5-13(4-11)8-16/h10-13H,2-9H2,1H3,(H,17,18)(H,19,20)/t10-,11?,12?,13?,16?/m0/s1.
What are the key properties of (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid?
(3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid has a molecular weight of 279.38 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[2-(1-adamantyl)acetyl]amino]butanoic acid is sourced from PubChem (CID 51885616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).