(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid

C20H40N4O3 — CID 87374783

IUPAC(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid
SMILES[H]/N=C(\N)N(CCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24(20(22)23)16-13-14-17(21)19(26)27/h17H,2-16,21H2,1H3,(H3,22,23)(H,26,27)/t17-/m0/s1
InChIKeyMCDGJAMLJDMFDH-KRWDZBQOSA-N
MW384.57 g/mol
LogP3.60
Rot. Bonds17

About (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid

(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid (PubChem CID 87374783) has the molecular formula C20H40N4O3 and a molecular weight of 384.57 g/mol. Its IUPAC name is (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid.

Molecular Properties

Compound Name(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid
PubChem CID87374783
Molecular FormulaC20H40N4O3
Molecular Weight384.57 g/mol
Exact Mass384.31
IUPAC Name(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid
SMILES[H]/N=C(\N)N(CCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCCCC
InChIInChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24(20(22)23)16-13-14-17(21)19(26)27/h17H,2-16,21H2,1H3,(H3,22,23)(H,26,27)/t17-/m0/s1
InChIKeyMCDGJAMLJDMFDH-KRWDZBQOSA-N
XLogP3.60
TPSA133.50 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.57
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-6-[di(dodecanoyl)amino]hexanoic acid;octadecan-1-amine
CID 87345820
2-aminotetracosanoic acid
CID 88730229
(2S)-2-aminopentacosanoic acid
CID 158815459
(2S)-2-aminododecanoic acid
CID 10560640
N-carbamimidoyl-N-carbamoyldodecanamide
CID 154094348
2-aminohexadecanoic acid;azane
CID 175267671
(2S)-2-amino-5-[hydroxy(pentyl)amino]pentanoic acid
CID 87566861
(2S)-2-amino-5-[decyl(hydroxy)amino]-5-oxopentanoic acid
CID 122661967
2,6-diaminohexanoic acid;dodecanamide
CID 87964138
sodium;(2S)-2-aminotridecanoic acid;hydride
CID 174527444
(2S)-2-aminohexanoic acid;(2R)-2-aminopentanoic acid
CID 158530553
(2S)-2-amino-5,6-dioxohenicosanoic acid
CID 175716669

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid?
The IUPAC name of (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid (CID 87374783) is (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid.
What is the SMILES notation for (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid?
The canonical SMILES for (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid is [H]/N=C(\N)N(CCC[C@H](N)C(=O)O)C(=O)CCCCCCCCCCCCC.
What is the InChIKey of (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid?
The InChIKey is MCDGJAMLJDMFDH-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H40N4O3/c1-2-3-4-5-6-7-8-9-10-11-12-15-18(25)24(20(22)23)16-13-14-17(21)19(26)27/h17H,2-16,21H2,1H3,(H3,22,23)(H,26,27)/t17-/m0/s1.
What are the key properties of (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid?
(2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid has a molecular weight of 384.57 g/mol, XLogP of 3.60, 17 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-5-[carbamimidoyl(tetradecanoyl)amino]pentanoic acid is sourced from PubChem (CID 87374783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).