2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

C30H37N3O10 — CID 10995585

IUPAC2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C30H37N3O10/c1-2-3-7-16-31-27(37)22(18-20-10-12-21(13-11-20)43-26(29(39)40)30(41)42)33-28(38)23(17-19-8-5-4-6-9-19)32-24(34)14-15-25(35)36/h4-6,8-13,22-23,26H,2-3,7,14-18H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)(H,39,40)(H,41,42)/t22-,23-/m0/s1
InChIKeyBPBUFYVHTSCTMP-GOTSBHOMSA-N
MW599.64 g/mol
LogP1.53
Rot. Bonds19

About 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid

2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (PubChem CID 10995585) has the molecular formula C30H37N3O10 and a molecular weight of 599.64 g/mol. Its IUPAC name is 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.

Molecular Properties

Compound Name2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
PubChem CID10995585
Molecular FormulaC30H37N3O10
Molecular Weight599.64 g/mol
Exact Mass599.25
IUPAC Name2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid
SMILESCCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O
InChIInChI=1S/C30H37N3O10/c1-2-3-7-16-31-27(37)22(18-20-10-12-21(13-11-20)43-26(29(39)40)30(41)42)33-28(38)23(17-19-8-5-4-6-9-19)32-24(34)14-15-25(35)36/h4-6,8-13,22-23,26H,2-3,7,14-18H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)(H,39,40)(H,41,42)/t22-,23-/m0/s1
InChIKeyBPBUFYVHTSCTMP-GOTSBHOMSA-N
XLogP1.53
TPSA208.43 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.64
LogP ≤ 51.53
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The IUPAC name of 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid (CID 10995585) is 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid.
What is the SMILES notation for 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The canonical SMILES for 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is CCCCCNC(=O)[C@H](Cc1ccc(OC(C(=O)O)C(=O)O)cc1)NC(=O)[C@H](Cc1ccccc1)NC(=O)CCC(=O)O.
What is the InChIKey of 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
The InChIKey is BPBUFYVHTSCTMP-GOTSBHOMSA-N. The full InChI is InChI=1S/C30H37N3O10/c1-2-3-7-16-31-27(37)22(18-20-10-12-21(13-11-20)43-26(29(39)40)30(41)42)33-28(38)23(17-19-8-5-4-6-9-19)32-24(34)14-15-25(35)36/h4-6,8-13,22-23,26H,2-3,7,14-18H2,1H3,(H,31,37)(H,32,34)(H,33,38)(H,35,36)(H,39,40)(H,41,42)/t22-,23-/m0/s1.
What are the key properties of 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid?
2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid has a molecular weight of 599.64 g/mol, XLogP of 1.53, 19 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2S)-2-[[(2S)-2-(3-carboxypropanoylamino)-3-phenylpropanoyl]amino]-3-oxo-3-(pentylamino)propyl]phenoxy]propanedioic acid is sourced from PubChem (CID 10995585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).