2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid

C18H35N3O4 — CID 25058027

IUPAC2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C18H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-19-18(25)21-15(2)17(24)20-14-16(22)23/h15H,3-14H2,1-2H3,(H,20,24)(H,22,23)(H2,19,21,25)/t15-/m0/s1
InChIKeyAPMHGMLGULBGJM-HNNXBMFYSA-N
MW357.50 g/mol
LogP2.80
Rot. Bonds15

About 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid

2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid (PubChem CID 25058027) has the molecular formula C18H35N3O4 and a molecular weight of 357.50 g/mol. Its IUPAC name is 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid
PubChem CID25058027
Molecular FormulaC18H35N3O4
Molecular Weight357.50 g/mol
Exact Mass357.26
IUPAC Name2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid
SMILESCCCCCCCCCCCCNC(=O)N[C@@H](C)C(=O)NCC(=O)O
InChIInChI=1S/C18H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-19-18(25)21-15(2)17(24)20-14-16(22)23/h15H,3-14H2,1-2H3,(H,20,24)(H,22,23)(H2,19,21,25)/t15-/m0/s1
InChIKeyAPMHGMLGULBGJM-HNNXBMFYSA-N
XLogP2.80
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds15
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(heptylcarbamoylamino)acetic acid
CID 43129060
4-[[1-oxo-1-(propylamino)propan-2-yl]carbamoylamino]butanoic acid
CID 54958611
1-hexyl-3-propan-2-ylurea
CID 23264656
acetamide;(2S)-2-(hexylcarbamoylamino)-N-(2-phenylethyl)propanamide
CID 162387217
(2S)-N-cyclopentyl-2-(pentylcarbamoylamino)propanamide
CID 94782979
ethane;4-(heptylamino)-3-methyl-4-oxobutanoic acid
CID 145321345
1-(1-hydroxypropan-2-yl)-3-octadecylurea
CID 130441437
2-(heptylcarbamoylamino)-3-methylpentanoic acid
CID 3390588
2-[[2-[[1-(ethylamino)-1-oxopropan-2-yl]carbamoylamino]acetyl]amino]acetic acid
CID 61478804
1-butyl-3-octylurea
CID 17269600
3-methyl-4-(pentylcarbamoylamino)butanoic acid
CID 81073548
(2S,3R)-3-hydroxy-2-(pentylcarbamoylamino)butanoic acid
CID 104965712

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid (CID 25058027) is 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid is CCCCCCCCCCCCNC(=O)N[C@@H](C)C(=O)NCC(=O)O.
What is the InChIKey of 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid?
The InChIKey is APMHGMLGULBGJM-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H35N3O4/c1-3-4-5-6-7-8-9-10-11-12-13-19-18(25)21-15(2)17(24)20-14-16(22)23/h15H,3-14H2,1-2H3,(H,20,24)(H,22,23)(H2,19,21,25)/t15-/m0/s1.
What are the key properties of 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid?
2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid has a molecular weight of 357.50 g/mol, XLogP of 2.80, 15 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(dodecylcarbamoylamino)propanoyl]amino]acetic acid is sourced from PubChem (CID 25058027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).